1.0 2016-10-03 17:29:27 UTC 2020-05-11 18:50:54 UTC BMDB0008805 BMDB08805 PC(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)) Phosphatidylcholine(24:1/20:4) Phosphatidylcholine(44:5) 1-Nervonoyl-2-arachidonoyl-sn-glycero-3-phosphocholine GPCho(44:5) GPCho(24:1/20:4) Lecithin PC(44:5) 1-(15Z-Tetracosanoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine PC(24:1/20:4) PC(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)) C52H94NO8P 892.2784 891.671705501 (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium lecithin CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,31,33,37,39,50H,6-14,16,18-19,24-30,32,34-36,38,40-49H2,1-5H3/b17-15-,22-20-,23-21-,33-31-,39-37-/t50-/m1/s1 QWWYGJYYRBZTGV-GIROAFEISA-N belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 6.88 ALOGPS logs -7.55 ALOGPS logp 11.64 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 892.2784 ChemAxon mono_mass 891.671705501 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C52H94NO8P ChemAxon inchi InChI=1S/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,31,33,37,39,50H,6-14,16,18-19,24-30,32,34-36,38,40-49H2,1-5H3/b17-15-,22-20-,23-21-,33-31-,39-37-/t50-/m1/s1 ChemAxon inchikey QWWYGJYYRBZTGV-GIROAFEISA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 276.66 ChemAxon polarizability 109.65 ChemAxon rotatable_bond_count 47 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 573307 Specdb::MsMs 573308 Specdb::MsMs 573309 Specdb::MsMs 2403905 Specdb::MsMs 2403906 Specdb::MsMs 2403907 Specdb::MsMs 2801155 Specdb::MsMs 2801156 Specdb::MsMs 2801157 Specdb::MsMs 2877482 Specdb::MsMs 2877483 Specdb::MsMs 2877484 Specdb::MsMs 2887628 Specdb::MsMs 2887629 Specdb::MsMs 2887630 Specdb::MsMs 2939567 Specdb::MsMs 2939568 Specdb::MsMs 2939569 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 53479521